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Title: Large Scale GW Calculations

Journal Article · · Journal of Chemical Theory and Computation
DOI:https://doi.org/10.1021/ct500958p· OSTI ID:1391940
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We present GW calculations of molecules, ordered and disordered solids and interfaces, which employ an efficient contour deformation technique for frequency integration and do not require the explicit evaluation of virtual electronic states nor the inversion of dielectric matrices. We also present a parallel implementation of the algorithm which takes advantage of separable expressions of both the single particle Green's function and the screened Coulomb interaction. The method can be used starting from density functional theory calculations performed with semilocal or hybrid functionals. We applied the newly developed technique to GW calculations of systems of unprecedented size, including water/semiconductor interfaces with thousands of electrons.

Research Organization:
Argonne National Laboratory (ANL), Argonne, IL (United States)
Sponsoring Organization:
USDOE Office of Science - Office of Basic Energy Sciences - Materials Sciences and Engineering Division
DOE Contract Number:
AC02-06CH11357
OSTI ID:
1391940
Journal Information:
Journal of Chemical Theory and Computation, Vol. 11, Issue 6; ISSN 1549-9618
Publisher:
American Chemical Society
Country of Publication:
United States
Language:
English

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